CID 10198171

2-mppa

Structural Information

Molecular Formula

C₈H₁₄O₄S

SMILES

C(CC(CCC(=O)O)C(=O)O)CS

InChI

InChI=1S/C8H14O4S/c9-7(10)4-3-6(8(11)12)2-1-5-13/h6,13H,1-5H2,(H,9,10)(H,11,12)

InChIKey

FNLNSQHJKVQCBP-UHFFFAOYSA-N

Compound name

2-(3-sulfanylpropyl)pentanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 19
References: 620
Patents: 206.06128 Da
Monoisotopic Mass: 0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	207.06856	145.8
[M+Na]+	229.05050	150.6
[M-H]-	205.05400	142.9
[M+NH4]+	224.09510	163.4
[M+K]+	245.02444	148.9
[M+H-H2O]+	189.05854	140.7
[M+HCOO]-	251.05948	158.6
[M+CH3COO]-	265.07513	180.6
[M+Na-2H]-	227.03595	144.1
[M]+	206.06073	148.5
[M]-	206.06183	148.5

Literature stripe

literature stripe

Patent stripe

patents stripe